Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 23:57:49 UTC |
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Updated at | 2022-09-03 23:57:49 UTC |
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NP-MRD ID | NP0184757 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (7s)-5-hydroxy-7-[(3s)-5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-4,8-dioxo-3h-pyrano[3,2-g]chromen-3-yl]-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)-7h-pyrano[3,2-g]chromene-2,6-dione |
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Description | (7S)-5-hydroxy-7-[(3S)-5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-4,8-dioxo-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl]-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)-2H,6H,7H,8H-pyrano[3,2-g]chromene-2,6-dione belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. (7s)-5-hydroxy-7-[(3s)-5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-4,8-dioxo-3h-pyrano[3,2-g]chromen-3-yl]-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)-7h-pyrano[3,2-g]chromene-2,6-dione is found in Citrus hassaku. Based on a literature review very few articles have been published on (7S)-5-hydroxy-7-[(3S)-5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-4,8-dioxo-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl]-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)-2H,6H,7H,8H-pyrano[3,2-g]chromene-2,6-dione. |
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Structure | CC(C)(C=C)C1=CC2=C(O)C3=C(OC(C)(C)[C@H]([C@@H]4C(=O)C5=C(OC4(C)C)C(=C4OC(=O)C(=CC4=C5O)C(C)(C)C=C)C(C)(C)C=C)C3=O)C(=C2OC1=O)C(C)(C)C=C InChI=1S/C48H54O10/c1-17-43(5,6)25-21-23-33(49)27-35(51)29(47(13,14)57-39(27)31(45(9,10)19-3)37(23)55-41(25)53)30-36(52)28-34(50)24-22-26(44(7,8)18-2)42(54)56-38(24)32(46(11,12)20-4)40(28)58-48(30,15)16/h17-22,29-30,49-50H,1-4H2,5-16H3/t29-,30-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C48H54O10 |
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Average Mass | 790.9500 Da |
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Monoisotopic Mass | 790.37170 Da |
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IUPAC Name | (12S)-9-hydroxy-12-[(3S)-5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-4,8-dioxo-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl]-13,13-dimethyl-2,6-bis(2-methylbut-3-en-2-yl)-4,14-dioxatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),2,6,8-tetraene-5,11-dione |
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Traditional Name | (12S)-9-hydroxy-12-[(3S)-5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl]-13,13-dimethyl-2,6-bis(2-methylbut-3-en-2-yl)-4,14-dioxatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),2,6,8-tetraene-5,11-dione |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(C=C)C1=CC2=C(O)C3=C(OC(C)(C)[C@H]([C@@H]4C(=O)C5=C(OC4(C)C)C(=C4OC(=O)C(=CC4=C5O)C(C)(C)C=C)C(C)(C)C=C)C3=O)C(=C2OC1=O)C(C)(C)C=C |
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InChI Identifier | InChI=1S/C48H54O10/c1-17-43(5,6)25-21-23-33(49)27-35(51)29(47(13,14)57-39(27)31(45(9,10)19-3)37(23)55-41(25)53)30-36(52)28-34(50)24-22-26(44(7,8)18-2)42(54)56-38(24)32(46(11,12)20-4)40(28)58-48(30,15)16/h17-22,29-30,49-50H,1-4H2,5-16H3/t29-,30-/m1/s1 |
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InChI Key | WJQSVSVZEZBANG-LOYHVIPDSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Pyranocoumarins |
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Direct Parent | Linear pyranocoumarins |
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Alternative Parents | |
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Substituents | - Linear pyranocoumarin
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Chromone
- Chromane
- Benzopyran
- 1-benzopyran
- Aryl alkyl ketone
- Aryl ketone
- Alkyl aryl ether
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Lactone
- Ketone
- Oxacycle
- Ether
- Organoheterocyclic compound
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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